GENERAL INFO

Title: 000029580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -587.035923124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4431 0.3654 -0.3557 1.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7331 -35.9806 -35.2612 5.9959 -0.0954 -2.8602

JOB |

Energies

Energy Value Units
SCF Done: -587.035912718 Eh
Zero-point correction 0.084163 Eh
Thermal correction to Energy 0.090401 Eh
Thermal correction to Enthalpy 0.091345 Eh
Thermal correction to Gibbs Free Energy 0.054172 Eh
Sum of electronic and zero-point Energies -586.951750 Eh
Sum of electronic and thermal Energies -586.945512 Eh
Sum of electronic and thermal Enthalpies -586.944568 Eh
Sum of electronic and thermal Free Energies -586.981740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5135 0.0620 -0.2195 1.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0863 -31.4720 -37.5617 0.5273 2.7028 -0.4258

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